(2R,3R)-3-amino-1'-(6-cyclopropylpyrimidin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 864539
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(c1cc(C3CC3)ncn1)CC2
• Canonical SMILES: O[C@H]1[C@H](N)c2c(C31CCN(CC3)c1ncnc(c1)C1CC1)cccc2
• InChI: InChI=1S/C20H24N4O/c21-18-14-3-1-2-4-15(14)20(19(18)25)7-9-24(10-8-20)17-11-16(13-5-6-13)22-12-23-17/h1-4,11-13,18-19,25H,5-10,21H2/t18-,19+/m1/s1
• InChIKey: OFXMJADTOIQNIS-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-amino-1'-(6-cyclopropylpyrimidin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-amino-1'-(6-cyclopropylpyrimidin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-amino-1'-(6-cyclopropyl-4-pyrimidinyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.919512
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2281342
• LogD (pH = 7.4): 0.3066032
• Log P: 2.027646
• Molar Refractivity: 98.3353 cm^3
• Polarizability: 37.47879 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.75
• LOG S: -2.14
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 2